5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal

C29H29ClN4O3 — CID 175402740

IUPAC5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
SMILESO=CCC(=O)CC(Cc1ccccc1)Cn1c(=O)c2c(n3ccnc13)CCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C29H29ClN4O3/c30-24-8-4-7-22(16-24)18-32-12-9-27-26(20-32)28(37)34(29-31-11-13-33(27)29)19-23(17-25(36)10-14-35)15-21-5-2-1-3-6-21/h1-8,11,13-14,16,23H,9-10,12,15,17-20H2
InChIKeyMKHLGUUWDFBBOP-UHFFFAOYSA-N
MW517.03 g/mol
LogP4.11
Rot. Bonds10

About 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal

5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal (PubChem CID 175402740) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal.

Molecular Properties

Compound Name5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
PubChem CID175402740
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal
SMILESO=CCC(=O)CC(Cc1ccccc1)Cn1c(=O)c2c(n3ccnc13)CCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C29H29ClN4O3/c30-24-8-4-7-22(16-24)18-32-12-9-27-26(20-32)28(37)34(29-31-11-13-33(27)29)19-23(17-25(36)10-14-35)15-21-5-2-1-3-6-21/h1-8,11,13-14,16,23H,9-10,12,15,17-20H2
InChIKeyMKHLGUUWDFBBOP-UHFFFAOYSA-N
XLogP4.11
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal with MolForge

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Related Compounds

7-benzyl-11-[(3-chlorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473129
11-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473103
7-[(4-methoxyphenyl)methyl]-11-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 166473101
N-[[5-[(3-chlorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 42801989
11-benzyl-N-[(3-chlorophenyl)methyl]-2-methyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-4-carboxamide
CID 53053709
6-[(3-chlorophenyl)methyl]-5-oxo-2,4-dihydro-1H-pyrido[3,4-c][1,8]naphthyridine-3-carboxylic acid
CID 175402716
7-[(3-chlorophenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 69329064
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3,6-dibenzyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;hydrochloride
CID 19423339
6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 159067808
(3-chlorophenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724741
6-[(3-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-3-one
CID 67375792

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal?
The IUPAC name of 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal (CID 175402740) is 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal.
What is the SMILES notation for 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal?
The canonical SMILES for 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal is O=CCC(=O)CC(Cc1ccccc1)Cn1c(=O)c2c(n3ccnc13)CCN(Cc1cccc(Cl)c1)C2.
What is the InChIKey of 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal?
The InChIKey is MKHLGUUWDFBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c30-24-8-4-7-22(16-24)18-32-12-9-27-26(20-32)28(37)34(29-31-11-13-33(27)29)19-23(17-25(36)10-14-35)15-21-5-2-1-3-6-21/h1-8,11,13-14,16,23H,9-10,12,15,17-20H2.
What are the key properties of 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal?
5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal has a molecular weight of 517.03 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-[11-[(3-chlorophenyl)methyl]-8-oxo-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-3-oxohexanal is sourced from PubChem (CID 175402740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).